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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 991 records · Page 55

The General Atomic and Molecular Electronic Structure System (GAMESS): Novel Methods on Novel Architectures

The primary focus of GAMESS over the last 5 years has been the development of new high-performance codes that are able to take effective and efficient advantage of the most advanced computer architectures, both CPU and accelerators. These efforts include employing density fitting and fragmentation methods to reduce the high scaling of well-correlated (e.g., coupled-cluster) methods as well as developing novel codes that can take optimal advantage of graphical processing units and other modern accelerators. Because accurate wave functions can be very complex, an important new functionality in GAMESS is the quasi-atomic orbital analysis, an unbiased approach to the understanding of covalent bonds embedded in the wave function. Finally, best practices for the maintenance and distribution of GAMESS are also discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

On forced RF generation of CW magnetrons for accelerators

CW magnetrons, initially developed for industrial RF heaters, were suggested to power RF cavities of superconducting accelerators due to their higher efficiency and lower cost than traditionally used klystrons, IOTs or solid-state amplifiers. RF amplifiers driven by a master oscillator serve as coherent RF sources. CW magnetrons are regenerative RF generators with a huge regenerative gain. This causes regenerative instability with a quite large noise when a magnetron operates with the anode voltage above the threshold of self-excitation. Traditionally, an injection locking by a small signal is used for stabilization of magnetrons. In this case CW magnetrons with the injection-locked oscillations generate a high level of noise. This may preclude use of standard CW magnetrons in this operating mode in the Superconducting RF (SRF) accelerators. In this article we described a method developed for forced RF generation of CW magnetrons when the magnetron startup is provided by the injected forcing signal and the regenerative noise is suppressed. The method is most suitable for powering high Q-factor cavities.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Integrating Learning and Physics based Computation for Fast Online Transient Analysis

In this work, a novel method that integrates learning and physics based computation is developed for greatly accelerating the simulation of full power system transient trajectories. To solve the dynamic algebraic equations, the method replaces the time-consuming dynamic computation for generator dynamics with trained predictors, while retaining the time-efficient algebraic computation of solving AC-power flow (PF) for power systems. In particular, a predictor is trained for each generator, and the system trajectories are computed by alternating steps of calling the predictors and solving AC-PF. The proposed method also allows fully parallelizable training strategies and a flexible trade-off between training time and testing accuracy. Comprehensive evaluations of the proposed method for transient/dynamic contingency analysis of the New York/New England 16-machine 68-bus power systems demonstrate excellent performance and significant acceleration of computation.

24 POWER TRANSMISSION AND DISTRIBUTION↗

High-fidelity Pebble Bed Reactor Depletion Based on Pebble Tracking Transport in Griffin

The pebble tracking transport (PTT) method is a high-fidelity, heterogeneous deterministic transport technique for pebble bed reactor analysis. It discretizes the broad-group neutron transport equation in space and angle with the discontinuous finite element and the discrete ordinates method, and utilizes various solving techniques, including mesh sweeping and diffusion acceleration, to provide pebble- wise reaction rates. This work presents the extension of the PTT method to enable fuel depletion capability in the Griffin code. We discuss the implementation details of the PTT-based high-fidelity depletion where isotope inventory of all individual pebbles is tracked through pre-determined pebble flow paths in the core. The implementation is verified with a generic pebble bed reactor model. Some preliminary equilibrium core results are included. Future works are also discussed.

97 - MATHEMATICS AND COMPUTING↗

Numerical discretization of completely integrable nonlinear Hamiltonian systems

Completely integrable nonlinear Hamiltonian systems offer attractive models for novel accelerator systems that are being developed to push the frontiers of high intensity and high power beam applications. However, all known numerical methods used to discretize and simulate these systems spoil the integrability property of the original, time-continuous, theoretically integrable system. Since the hallmark of integrability is the existence of sufficiently many functionally independent first integrals in involution, we investigated several methods’ performance in terms of invariant preservation over longer timescales. We conclude that, while novel structure preserving integrators would be ideal, symplectic methods under mild restrictions offer adequate invariant preservation. We especially highlight the very good performance of the Stormer-Verlet method at low accuracy and a modified Lobatto method at high accuracy for the Integrable Optics Test Accelerator (IOTA). However, we show that symplectic integrators are limited by numerically induced resonances, which make interpretation of some simulation results challenging. These limitations and workarounds are discussed.

43 PARTICLE ACCELERATORS↗

Role of failure-mechanism identification in accelerated testing

Accelerated life testing techniques provide a short-cut method to investigate the reliability of electronic devices with respect to certain dominant failure mechanisms that occur under normal operating conditions. However, accelerated tests have often been conducted without knowledge of the failure mechanisms and without ensuring that the test accelerated the same mechanism as that observed under normal operating conditions. This paper summarizes common failure mechanisms in electronic devices and packages and investigates possible failure mechanism shifting during accelerated testing.

Hu, J. M.↗

Improving Industrial Chemical Processes via Novel Electron Beam Accelerator

Technical Brief, Illinois Accelerator Research Center. Electron beams are an exceptional source of energy that are capable of initiating chemical reactions without the need for catalysts, high temperature or high pressure. The high kinetic energy and penetrating nature of the electrons provide significant benefits over typical chemical methods.

43 PARTICLE ACCELERATORS↗

Second-order statistical bootstrap for the uncertainty quantification of time-temperature-superposition analysis

Time-temperature superposition (TTS), which for decades has been a powerful method for long-term prediction from accelerated aging data, involves rigid-shifting isotherms in logarithmic time to produce a single master prediction curve. For simple thermo-rheological properties that accurately follow the TTS principle, the shifts can be easily determined, even manually by the eye. However, for many properties of interest, where the principle is obeyed only approximately, or the data is noisy, it is imperative to develop objective shifting techniques along with reliable uncertainty bounds. This work analyzes in detail the method of arclength-minimization as an unsupervised algorithm to determining optimum shifts and demonstrates that the method is nearly unbiased for all practical datasets with a variety of noise distributions. Moreover, if averaged over with-replacement (bootstrap) resamples, the predicted shifts follow a normal distribution, a fact that can be used to construct confidence interval for the master curve through a second-order bootstrap procedure.

36 MATERIALS SCIENCE↗

Prefabricated High-Strength Rebar Systems with High-Performance Concrete for Accelerated Construction of Nuclear Concrete Structures

This project aimed to reduce the field construction times and fabrication costs of reinforced concrete (RC) nuclear structures through the use of: 1) high-strength steel deformed reinforcing bar (rebar); 2) prefabricated high-strength rebar (HSR) assemblies with headed anchorages; and 3) high-strength concrete (HSC). The focus of the project was not to develop new innovations on materials, but rather to fill a major knowledge gap on the effectiveness, code conformity, and viability (i.e., practicality, commercial availability) of existing high-strength materials in nuclear structures, especially in shear walls, their connections/joints, and around penetrations. These advances promote the Nuclear Energy Enabling Technologies Advanced Methods for Manufacturing (NEET-1) goals of accelerating deployment schedules by at least 6 months and reducing component fabrication costs by 20% or more. Toward this vision, the following objectives were identified and completed: Develop limit-benefit and cost-benefit analysis frameworks: The structural and economic limits and benefits of HSR and HSC in nuclear walls were evaluated. Importantly, it was found that modest increases in concrete strength up to 10.0 ksi and rebar yield strength up to 100 ksi result in the most economic designs and improved structural performance (Barbachyn et al., 2017a and Barbachyn et al., 2017b). Also, an industry survey was distributed to determine the cost benefits associated with prefabrication. Importantly, on-site worker-hours are significantly reduced, allowing for significantly accelerated construction schedules (Devine et al. 2018b). Develop an optimization methodology for structural design: An optimization study was deemed not necessary since the trivial solution with maximized use of high-strength materials and prefabrication always resulted in the largest cost and time savings. Instead, the benefits (and limits) of high-strength materials and prefabrication on construction costs and on-site construction time were investigated through a parametric study. Cost-reductions through the use of HSR and HSC were found to be greater than 40%. Also, on-site construction time of nuclear shear walls can be reduced by up to 83% through the use of prefabricated rebar assemblies. Conduct experimental evaluations of nuclear shear walls and wall-foundation joints: A large scale experimental program was completed on shear-critical RC cantilever deep beams. From these experiments, it was demonstrated that increasing rebar yield strength had a greater effect on increasing lateral strength than increasing the concrete compressive strength. Further, using HSR together with HSC resulted in the highest lateral strength and displacement ductility (Devine et al. 2018a). Additionally, large-scale reversed-cyclic lateral load tests were conducted on RC shear walls. It was demonstrated that through the utilization of HSR and HSC, a wall with 55% reduced vertical and horizontal rebar area was able to achieve 91% of the peak lateral strength of a conventional wall using state-of-practice materials with the same geometry. Further, trim reinforcement with headed anchorages around the penetrations proved to be effective. Develop validated numerical simulation models: Numerical modeling was completed in two phases during this project using 3 different finite element software packages. The first phase used existing measured data from previous experimental studies on stocky RC walls to validate simplified predictive models. Models using two different programs were validated based on a database of 38 stocky walls (Barbachyn et al., 2017a). The second phase occurred after experimental testing using a third and more detailed finite element package. Prediction improvements for the initial stiffness, lateral deformations, damage propagation, and failure mechanisms were targeted. The resulting detailed models more accurately predicted the peak lateral strength, initial and secant stiffnesses, lateral deformations, and cracking patterns of the wall test specimens subjected to reversed-cyclic lateral loading as compared to the simplified pretest models. Develop validated design procedures, tools, and criteria: This project evaluated the accuracy of existing closed-form design equations from U.S. building design standards and previous research (Barbachyn et al. 2017a and Devine et al. 2018a). It was shown that the current predictive equations for shear strength capacity need to be revisited as they provide significant scatter and gross overestimates, indicating the potential for unconservative designs. Further, for both the deep beam and shear wall specimens, the numerical models and flexural capacity predictions provided the most accurate strength predictions. Develop cost-effective field construction procedures: To promote the use of prefabricated rebar assemblies, the following construction conditions where prefabrication would be used instead of in-place rebar tying were identified from an industry survey: 1) to save on construction schedule; 2) to improve safety and/or quality control; 3) for areas with heavy rebar congestion; and 4) for structures with significant repetition in rebar layout. All of these conditions directly apply and benefit nuclear construction where construction costs and schedules are extensive, safety and quality are of utmost importance, the reinforcement is extremely dense, and the reinforcement layout is repetitive in many regions of the shear walls. Additionally, an experimental study was conducted to investigate the changes in bar spacing (with respect to code-required rebar spacing and placement tolerances) when a horizontally assembled prefabricated two-dimensional (2D) rebar mat or three-dimensional (3D) rebar cage is lifted (or tripped) to a vertical position. It was found that the bars involved in both the lateral translation of the rebar assemblies (i.e., movement of the assembly in its horizontal position) and the tripping process were most susceptible to large spacing changes, and thus, their positions within the assembly would need to be checked after the placement of the assembly in place within the formwork. Importantly, the spacings of all of the other bars in the assembly were not affected significantly by the lateral translation and tripping process, thereby eliminating the need to recheck their positions within the assembly (Devine et al. 2018b).

36 MATERIALS SCIENCE↗

Optimization Stability in Excited-State-Specific Variational Monte Carlo

Here, we investigate the issue of optimization stability in variance-based state-specific variational Monte Carlo, discussing the roles of the objective function, the complexity of wave function ansatz, the amount of sampling effort, and the choice of minimization algorithm. Using a small cyanine dye molecule as a test case, we systematically perform minimizations using variants of the linear method as both a standalone algorithm and in a hybrid combination with accelerated descent. We demonstrate that adaptive step control is crucial for maintaining the linear method's stability when optimizing complicated wave functions and that the hybrid method enjoys both greater stability and minimization performance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Proposal and application of ROM-Lasso method for sensitivity coefficient evaluation

We propose a novel method for evaluating sensitivity coefficients of neutronics parameters to cross sections, so-called the reduced-order modeling technique ROM-Lasso. In this method, cross sections of interest are randomly sampled, and corresponding perturbed core analyses are performed. Then, the sensitivity coefficient vector of the higher-level model is expanded via the active subspace bases obtained with the lower-level model whose dimensional complexity is smaller than that of the higher-level model, and the expansion coefficients are estimated by the Lasso regression. A unique feature of the ROM-Lasso method allows the use of different bases optimized for each neutronics parameter. We conducted a verification calculation for an accelerator-driven system and demonstrated that the ROM-Lasso method can reproduce the sensitivity coefficients with a much smaller number of forward calculations than the direct method. The proposed method can be used to practically evaluate sensitivity coefficients. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Numerical analysis of the sensitivity of crystal growth experiments to spacecraft residual acceleration

An analysis is conducted of the sensitivity of the Bridgman-Stockbarger crystal growth method, using an idealized model for a range of operating and boundary conditions over a variety of accelerations. Attention is given to the dopant nonuniformity at the melt-crystal interface. The largest compositional nonuniformities are found to occur for disturbances whose amplitudes are greater than 10 exp 6 g, and frequencies below 0.1 Hz.

Alexander, J. I. D.↗

Toward Higher-order Accuracy in Self-gravitating Hydrodynamics

High-order algorithms have emerged in numerical astrophysics as a promising avenue to reduce truncation error (proportional to a power of the linear resolution Δ x ) with only a moderate increase to computational expense. Significant effort has been placed in the development of finite-volume algorithms for (magneto)hydrodynamics; however, state-of-the-art astrophysical simulations tightly couple a plenitude of physics, additionally including gravity, photon transport, cosmic-ray transport, chemistry, and/or diffusion, to name a few. Algorithms frequently operator-split this additional physics (often a first-order error in time) and/or adopt a model wherein their evaluation is limited to second-order accuracy in space. In this work, we present a fourth-order-accurate finite-volume scheme for self-gravitating hydrodynamics on a uniform Cartesian grid. The method supplies source terms for the gravitational acceleration ( ρ g ) and gravitational energy release ( ρ v · g ) associated with fourth-order-accurate solutions to the Poisson equation. Our scheme (1) guarantees the conservation of total linear momentum while (2) decreasing (in proportion to Δ x 4 ) the effects of spurious heating and/or cooling associated with truncation error in the gravity. We demonstrate expected convergence rates for the algorithm by measuring errors in test problems evolving self-gravity modified linear waves and 3D polytropic equilibria. We test robustness of the algorithm by integrating an induced “inside-out” adiabatic collapse. We also discuss a method to smoothly downgrade the solution to second-order spatial accuracy to avoid spurious overshoots near steep density and/or pressure gradients.

79 ASTRONOMY AND ASTROPHYSICS↗

Accelerating the design of lattice structures using machine learning

Lattices remain an attractive class of structures due to their design versatility; however, rapidly designing lattice structures with tailored or optimal mechanical properties remains a significant challenge. With each added design variable, the design space quickly becomes intractable. To address this challenge, research efforts have sought to combine computational approaches with machine learning (ML)-based approaches to reduce the computational cost of the design process and accelerate mechanical design. While these efforts have made substantial progress, significant challenges remain in (1) building and interpreting the ML-based surrogate models and (2) iteratively and efficiently curating training datasets for optimization tasks. Here, we address the first challenge by combining ML-based surrogate modeling and Shapley additive explanation (SHAP) analysis to interpret the impact of each design variable. We find that our ML-based surrogate models achieve excellent prediction capabilities (R 2 > 0.95) and SHAP values aid in uncovering design variables influencing performance. We address the second challenge by utilizing active learning-based methods, such as Bayesian optimization, to explore the design space and report a 5 × reduction in simulations relative to grid-based search. Collectively, these results underscore the value of building intelligent design systems that leverage ML-based methods for uncovering key design variables and accelerating design.

36 MATERIALS SCIENCE↗

Reconstruction of Ares I-X Integrated Vehicle Rollout Loads

The measurements taken during the Ares I-X test flight provided a unique opportunity to assess the accuracy of the models and methods used to analyze the loads and accelerations present in the planned Ares I vehicle. During the rollout of the integrated vehicle from the Vehicle Assembly Building (VAB) to the launch pad, the vehicle and its supporting structure are subjected to wind loads and the vibrations produced by the crawler-transporter (CT) that is carrying it. While the loads induced on the vehicle during this period are generally low relative to those experienced in flight, the rollout is a period of operation of primary interest to those designing both the ground support equipment and the interfaces between the launch vehicle and its supporting structure. In this paper, the methods used for reconstructing the loads during the rollout phase are described. The results generated are compared to measured values, leading to insight into the accuracy of the Ares I assessment techniques.

Chamberlain, Matthew K.↗

Reconstruction of Ares I-X Integrated Vehicle Rollout Loads

The measurements taken during the Ares I-X test flight provided a unique opportunity to assess the accuracy of the models and methods used to analyze the loads and accelerations present in the planned Ares I vehicle. During the rollout of the integrated vehicle from the Vehicle Assembly Building (VAB) to the launch pad, the vehicle and its supporting structure are subjected to wind loads and the vibrations produced by the crawler-transporter (CT) that is carrying it. While the loads induced on the vehicle during this period are generally low relative to those experienced in flight, the rollout is a period of operation of primary interest to those designing both the ground support equipment and the interfaces between the launch vehicle and its supporting structure. In this paper, the methods used for reconstructing the loads during the rollout phase are described. The results generated are compared to measured values, leading to insight into the accuracy of the Ares I assessment techniques.

Chamberlain, Matthew K.↗